3H-pyrrolo[1,2-a]azepine

C9H9N — CID 87202617

IUPAC3H-pyrrolo[1,2-a]azepine
SMILESC1=CC=C2C=CCN2C=C1
InChIInChI=1S/C9H9N/c1-2-5-9-6-4-8-10(9)7-3-1/h1-7H,8H2
InChIKeyHOMUIRDLUGQYFH-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.83
Rot. Bonds

About 3H-pyrrolo[1,2-a]azepine

3H-pyrrolo[1,2-a]azepine (PubChem CID 87202617) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 3H-pyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name3H-pyrrolo[1,2-a]azepine
PubChem CID87202617
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name3H-pyrrolo[1,2-a]azepine
SMILESC1=CC=C2C=CCN2C=C1
InChIInChI=1S/C9H9N/c1-2-5-9-6-4-8-10(9)7-3-1/h1-7H,8H2
InChIKeyHOMUIRDLUGQYFH-UHFFFAOYSA-N
XLogP1.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3H-pyrrolo[1,2-a]azepine?
The IUPAC name of 3H-pyrrolo[1,2-a]azepine (CID 87202617) is 3H-pyrrolo[1,2-a]azepine.
What is the SMILES notation for 3H-pyrrolo[1,2-a]azepine?
The canonical SMILES for 3H-pyrrolo[1,2-a]azepine is C1=CC=C2C=CCN2C=C1.
What is the InChIKey of 3H-pyrrolo[1,2-a]azepine?
The InChIKey is HOMUIRDLUGQYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-2-5-9-6-4-8-10(9)7-3-1/h1-7H,8H2.
What are the key properties of 3H-pyrrolo[1,2-a]azepine?
3H-pyrrolo[1,2-a]azepine has a molecular weight of 131.18 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrolo[1,2-a]azepine is sourced from PubChem (CID 87202617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).